CID 109654

68155-53-3

Structural Information

Molecular Formula
C10H15NO6S2
SMILES
CC1=CC(=C(C=C1N)S(=O)(=O)CCOS(=O)(=O)O)C
InChI
InChI=1S/C10H15NO6S2/c1-7-5-8(2)10(6-9(7)11)18(12,13)4-3-17-19(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
InChIKey
QYHZDQDUNZFEGY-UHFFFAOYSA-N
Compound name
2-(5-amino-2,4-dimethylphenyl)sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.0341 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04138 164.7
[M+Na]+ 332.02332 172.5
[M-H]- 308.02682 166.2
[M+NH4]+ 327.06792 178.5
[M+K]+ 347.99726 167.8
[M+H-H2O]+ 292.03136 158.5
[M+HCOO]- 354.03230 175.2
[M+CH3COO]- 368.04795 198.5
[M+Na-2H]- 330.00877 167.1
[M]+ 309.03355 169.5
[M]- 309.03465 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe